NicolaiRee

Pinned Repositories

Auto3D_pkg
Language:Python00
Badges4-README.md-Profile
:octocat: Improve your README.md profile with these amazing badges.
Language:Markdown00
colabtools
Python libraries for Google Colaboratory
Language:Python10
CP2K_Editor
CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.
Language:Python00
gt4sd-core
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
Language:Jupyter Notebook00
HeckQM
A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.
Language:Jupyter Notebook00
MILC_IT_UCPH
Machines Instructed in Learning Chemistry (MILC) IT at the University of Copenhagen
Language:Jupyter Notebook62
RegioML
RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.
Language:Python1 0 00
RegioSQM20
RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.
Language:Python0 0 00
smi2gcs
Generate CM5 atomic descriptors from SMILES
Language:Python41

NicolaiRee's Repositories

NicolaiRee/MILC_IT_UCPH
Machines Instructed in Learning Chemistry (MILC) IT at the University of Copenhagen
Language:Jupyter Notebook62
NicolaiRee/smi2gcs
Generate CM5 atomic descriptors from SMILES
Language:Python41
NicolaiRee/colabtools
Python libraries for Google Colaboratory
Language:Python10
NicolaiRee/RegioML
RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.
Language:Python1 0 00
NicolaiRee/Auto3D_pkg
Language:Python00
NicolaiRee/Badges4-README.md-Profile
:octocat: Improve your README.md profile with these amazing badges.
Language:Markdown00
NicolaiRee/CP2K_Editor
CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.
Language:Python00
NicolaiRee/gt4sd-core
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
Language:Jupyter Notebook00
NicolaiRee/HeckQM
A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.
Language:Jupyter Notebook00
NicolaiRee/RegioSQM20
RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.
Language:Python0 0 00
NicolaiRee/regression-transformer
Regression Transformer code
Language:Python0 0